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All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-341.083858
Energy at 298.15K 
HF Energy-341.083858
Nuclear repulsion energy229.987632
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3373 3198 0.07      
2 A1 1982 1880 616.35      
3 A1 1713 1624 1.94      
4 A1 1223 1160 151.20      
5 A1 1150 1090 7.69      
6 A1 929 881 24.53      
7 A1 749 710 3.03      
8 A2 821 779 0.00      
9 A2 578 548 0.00      
10 B1 788 747 0.87      
11 B1 725 687 86.97      
12 B1 249 236 0.95      
13 B2 3347 3174 7.23      
14 B2 1396 1324 37.04      
15 B2 1127 1069 100.45      
16 B2 1078 1022 28.91      
17 B2 916 869 1.51      
18 B2 530 503 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11335.8 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 10749.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G*
ABC
0.31493 0.14015 0.09699

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.971
O3 0.000 1.103 -0.022
O4 0.000 -1.103 -0.022
C5 0.000 0.664 -1.325
C6 0.000 -0.664 -1.325
H7 0.000 1.411 -2.100
H8 0.000 -1.411 -2.100

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18951.36481.36482.20852.20853.20823.2082
O21.18952.27802.27803.36203.36204.30844.3084
O31.36482.27802.20621.37452.19562.10043.2613
O41.36482.27802.20622.19561.37453.26132.1004
C52.20853.36201.37452.19561.32861.07612.2151
C62.20853.36202.19561.37451.32862.21511.0761
H73.20824.30842.10043.26131.07612.21512.8215
H83.20824.30843.26132.10042.21511.07612.8215

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.458 C1 O4 C6 107.458
O2 C1 O3 126.074 O2 C1 O4 126.074
O3 C1 O4 107.852 O3 C5 C6 108.616
O3 C5 H7 117.464 O4 C6 C5 108.616
O4 C6 H8 117.464 C5 C6 H8 133.920
C6 C5 H7 133.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.831      
2 O -0.466      
3 O -0.446      
4 O -0.446      
5 C 0.039      
6 C 0.039      
7 H 0.225      
8 H 0.225      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -4.671 4.671
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.448 0.000 0.000
y 0.000 -31.979 0.000
z 0.000 0.000 -32.543
Traceless
 xyz
x -0.188 0.000 0.000
y 0.000 0.517 0.000
z 0.000 0.000 -0.329
Polar
3z2-r2-0.658
x2-y2-0.469
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.573 0.000 0.000
y 0.000 5.367 0.000
z 0.000 0.000 6.905


<r2> (average value of r2) Å2
<r2> 113.562
(<r2>)1/2 10.657